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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10667
- Core Entity Id
- 15018
- Source Entity Count
- 1
- Preferred Name
- Amyl butyrate
- Name En
- Pubchem Id
- 10890
- Smiles Canonical
- CCCCCOC(=O)CCC
- Molecular Formula
- C9H18O2
- Molecular Weight
- 158.2410
- Inchikey
- CFNJLPHOBMVMNS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
- Isomeric Smiles
- CCCCCOC(=O)CCC
- Cas Id
- Ob Score
- Mol Logp
- 2.5199
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4380
- Polar Surface Area
- 26.3000
- Molecular Volume
- 153.6600
- Alogp
- 2.9290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amyl butyrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amyl butyrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
amyl butyrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
amyl butyrate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Pentyl butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Pentyl butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
540-18-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
540-18-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyl butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyl butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, pentyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, pentyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric acid, pentyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyric acid, pentyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
PENTYL BUTYRATE
Role
alias
Source
HERB_v2
Preferred
No
Name
PENTYL BUTYRATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentyl butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentyl butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Amyl butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Amyl butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pentyl butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentyl butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
酒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Pentyl butyrate540-18-1Amyl butanoateButanoic acid, pentyl esterButyric acid, pentyl esterPENTYL BUTYRATEPentyl butanoaten-Amyl butyraten-Pentyl butanoate酒JIUWine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015942
Npass
NPC12904
Tcmid
1104
Pub Chem
10890
Tcmbank
TCMBANKIN009806TCMBANKIN055068
Etcm Ingredient
amyl butyrate
Itcmdb Generated
ITX-INGREDIENT-72250371DEECITX-INGREDIENT-97BB05EBCE08
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.48171
Jx
2.90884
Jy
3.08333
Bic
0.71737
Cic
0.97771
Phi
7.4737
Sic
0.71737
Log D
2.929
Sc 0
11
Sc 1
10
Sc 2
10
Alog P
2.929
Chi 0
8.52709
Chi 1
5.30806
Chi 2
3.74318
In Ch I
InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
Mol Wt
158.241
Pmi X
9.11829
Energy
1.08
Sc 3 C
1
Sc 3 P
9
Smiles
CCCCCOC(=O)CCC
Zagreb
40
Chi 3 C
0.28867
Chi 3 P
2.33195
Chi V 0
7.55913
Chi V 1
4.46469
Chi V 2
2.67757
Kappa 1
11
Kappa 2
8.1
Kappa 3
7.90123
Mol Log P
2.519900000000001
Sc 3 Ch
0
Alog P Mr
45.114
Chi 3 Ch
0
Dipole X
2.6353
Dipole Y
0.27816
Dipole Z
0.00044
Iac Mean
1.21701
In Ch Ikey
CFNJLPHOBMVMNS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
酒
Admet Bbb
0.336
Chi V 3 C
0.05892
Chi V 3 P
1.46506
Es Sum D O
10.783
Es Sum T N
0
E Adj Equ
72.1928
E Adj Mag
86.4386
Hba Count
2
Hbd Count
0
Iac Total
35.2935
Jurs Rasa
0.83658
Jurs Rncg
0.35266
Jurs Rncs
6.49926
Jurs Rpcg
0.74391
Jurs Rpcs
6.82762
Jurs Rpsa
0.16341
Jurs Sasa
366.945
Jurs Tasa
306.98
Jurs Tpsa
59.9653
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
52.0783
Shadow Xz
41.5746
Shadow Yz
12.9298
Shadow Nu
4.27967
Tcm Name2
JIU
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/396.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.64994
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
4.945
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.63
Kappa 2 Am
7.73384
Kappa 3 Am
7.52755
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.053
Es Sum S Ch3
4.112
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.733
Jurs Dpsa 3
33.4535
Jurs Fnsa 1
0.83347
Jurs Fnsa 2
-0.74682
Jurs Fnsa 3
-0.07856
Jurs Fpsa 1
0.16652
Jurs Fpsa 2
0.05837
Jurs Fpsa 3
0.01261
Jurs Pnsa 1
305.839
Jurs Pnsa 2
-274.041
Jurs Pnsa 3
-28.826
Jurs Ppsa 1
61.1061
Jurs Ppsa 3
4.62754
Jurs Wnsa 1
112.226
Jurs Wnsa 2
-100.558
Jurs Wnsa 3
-10.5776
Jurs Wpsa 1
22.4226
Jurs Wpsa 3
1.69805
Num Pi Bonds
0
Tcm Name En
Wine
Admet Psa 2 D
26.23
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.377
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.929
Admet Ext Ppb
-3.59642
Drug Likeness
0.438
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.61656
Shadow Xyfrac
0.69178
Shadow Xzfrac
0.84018
Shadow Yzfrac
0.73504
Strain Energy
2.01
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
158.131
Molecular Sasa
378.767
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5523
Shadow Ylength
5.17316
Shadow Zlength
3.40033
Admet Bbb Level
1
Isomeric Smiles
CCCCCOC(=O)CCC
Molecular Savol
324.022
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.84474
Admet Solubility
-2.598
Canonical Smiles
CCCCCOC(=O)CCC
Herb Alias Names
PENTYL BUTYRATEPentyl butanoate540-18-1n-Amyl butyrateButanoic acid, pentyl esterAmyl butanoate1-Pentyl butyraten-Pentyl butanoateButyric acid, pentyl ester
Minimized Energy
-0.93
Molecular Weight
158.130
Molecular Volume
153.66
Molecular Weight
158.24 g/mol
Num Macro Chains
0
Molecular Formula
C9H18O2
Molecular Formula
C9H18O2
Molecular Formula
C9H18O2
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.438
Admet Ext Hepatotoxic
-16.4286
Admet Unknown Alog P98
0
Molecular Surface Area
203.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
8.79454
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1804
Admet Ext Ppb Applicability#Mdpvalue
0.998738
Molecular Fractional Polar Surface Area
0.129
Admet Ext Hepatotoxic Applicability#Md
7.01547
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.089318
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995256
Quantitative Estimate Of Drug Likeness（Qed）
0.438